4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C18H16Cl3N5O2S — CID 118250453

IUPAC4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2nc(NCCc3ccncc3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C18H16Cl3N5O2S/c1-29(27,28)14-4-2-13(3-5-14)15-24-16(18(19,20)21)26-17(25-15)23-11-8-12-6-9-22-10-7-12/h2-7,9-10H,8,11H2,1H3,(H,23,24,25,26)
InChIKeyYZJWOEYTCPDSEB-UHFFFAOYSA-N
MW472.79 g/mol
LogP3.82
Rot. Bonds6

About 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 118250453) has the molecular formula C18H16Cl3N5O2S and a molecular weight of 472.79 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID118250453
Molecular FormulaC18H16Cl3N5O2S
Molecular Weight472.79 g/mol
Exact Mass471.01
IUPAC Name4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2nc(NCCc3ccncc3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C18H16Cl3N5O2S/c1-29(27,28)14-4-2-13(3-5-14)15-24-16(18(19,20)21)26-17(25-15)23-11-8-12-6-9-22-10-7-12/h2-7,9-10H,8,11H2,1H3,(H,23,24,25,26)
InChIKeyYZJWOEYTCPDSEB-UHFFFAOYSA-N
XLogP3.82
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.79
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250342
N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 134261357
4-(4-methylsulfonylphenyl)pyridine
CID 119085244
methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate
CID 58719245
N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
CID 118250682
chloromethane;bis(2-[4-(2-phenylethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 161153571
2-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-2-amine
CID 96676880
1-[methyl(2-pyridin-4-ylethyl)amino]-2-(4-methylsulfonylphenyl)propan-2-ol
CID 110017059
N,N-dimethyl-4-(2-pyridin-4-ylethylamino)benzenesulfonamide
CID 60721671
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
2-N-methyl-6-(4-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 141343837
N-ethyl-4-(2-pyridin-4-ylethylamino)benzenesulfonamide
CID 60904045

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 118250453) is 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is CS(=O)(=O)c1ccc(-c2nc(NCCc3ccncc3)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is YZJWOEYTCPDSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N5O2S/c1-29(27,28)14-4-2-13(3-5-14)15-24-16(18(19,20)21)26-17(25-15)23-11-8-12-6-9-22-10-7-12/h2-7,9-10H,8,11H2,1H3,(H,23,24,25,26).
What are the key properties of 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 472.79 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).